32 results on '"Wei, Dong-Qing"'
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2. The Mixed Quantum-Classical Molecular Dynamics Study of Vibrational Frequency Shift of I[sub 2] in Argon Solvent Confined by SWNT
3. Application of QM∕MM Methods in Theoretical Studies of Enzyme Catalysis
4. New Correlation Functionals In DFT: Theory And Tests
5. Glycine Interaction with Geminal and Vicinal Silanols
6. Adsorption of Electropositive Atoms with an Odd Number of Electrons (H, K, Au) on a Perfect TiO2(110) Surface
7. Proposal of a Communications Theory of Quantum Mechanics. Theoretical Examination of the ‘Gyromagnetic Ratio’
8. A Novel Rate Theory Approach To Transport In Ion Channels
9. Theoretical Study of N-acetyl-L-alanine-Nʹ-methylamide in Water Clusters
10. Molecular Mechanics (MM) Force Fields for Modelling of Copper(II) Amino Acid Complexes in Different Environments
11. Effects of Hydrogen-Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase
12. Free-energy Landscapes of Proteins in the Presence of a Small Force
13. The Hartree-Fock-Heitler-London and the Chemical Orbital Methods: Theory and Computational Verification.
14. Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals
15. A New Docking and Screening Method Using a New Operator Based upon Bioinformatics
16. The Quantum Field Theory of the Ensemble Operator
17. Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods
18. Extended Soft Binding Mean Spherical- Contact Probability Approximation for Hard Ions
19. Theory and software for large Quantum Monte Carlo super-computer simulations over exponential type orbitals.
20. Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n-butane on the (001) Surface of V[sub 2]O[sub 5]
21. Monte-Carlo Quantum Chemistry of Biogene Amines. Laser and Neutron Capture Effects
22. Calculating Ring Pucker Free Energy Surfaces From Reaction Coordinate Forces
23. Force Distribution in Proteins from Molecular Dynamics Simulations
24. Protein Dynamical Transition: Role of Methyl Dynamics and Local Diffusion
25. The Electron-Transfer Rate Processes In Biological Systems
26. Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields
27. Regional DFT—Electronic Stress Tensor Study of Aluminum Nanostructures for Hydrogen Storage
28. Molecular Simulation of Equilibrium Solubility and Diffusion of Water in Polymer Electrolyte Membranes
29. The Investigation of Nano-dimensional Alloys Thermodynamic Properties
30. Relativistic Quantum Chemistry of Heavy Elements: Interatomic potentials and Lines Shift for Systems “Alkali Elements-Inert Gases”
31. Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics
32. Ultrafast Electronic Processes At Semiconductor Polymer Heterojunctions: A Molecular-Level, Quantum-Dynamical Analysis
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